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Li3CaTl5

Alexandria ALEX

Alex-ID: agm072520656 · Space group: P6/mmm (#191)

Basic Information

Formula
Li3CaTl5
Alex-ID
agm072520656
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
224.20
ų
Cell a
5.7907
Å
Cell b
5.7907
Å
Cell c
7.7205
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3CaTl5
Li
3.00 · 33.3%
Ca
1.00 · 11.1%
Tl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.1658
eV/atom
Corrected total energy
-21.0670
eV
Raw total energy
-21.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Ca3Tl5 CaTl3 LiTl

Computed at

2024-09-24 12:47:21.979977

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072520656).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072520656
data_agm072520656
_cell_length_a     5.79070
_cell_length_b     5.79070
_cell_length_c     7.72046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       224.20045
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.66667 0.33333 0.80176 1.00000
  Tl3 Tl 0.33333 0.66667 0.19824 1.00000
  Tl4 Tl 0.33333 0.66667 0.80176 1.00000
  Tl5 Tl 0.66667 0.33333 0.19824 1.00000
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